2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C21H19IN2O8 — CID 4227457

About 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4227457) has the molecular formula C21H19IN2O8 and a molecular weight of 554.29 g/mol. Its IUPAC name is 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4227457
• Molecular Formula: C21H19IN2O8
• Molecular Weight: 554.29 g/mol
• Exact Mass: 554.02
• IUPAC Name: 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(O)C(=O)C32)cc(I)c1O
• InChI: InChI=1S/C21H19IN2O8/c1-32-13-5-7(4-12(22)17(13)25)14-8-2-3-9-15(20(28)23(30)18(9)26)10(8)6-11-16(14)21(29)24(31)19(11)27/h2,4-5,9-11,14-16,25,30-31H,3,6H2,1H3
• InChIKey: GNIWPVONEKAHKN-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 144.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.29
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4227457) is 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is COc1cc(C2C3=CCC4C(=O)N(O)C(=O)C4C3CC3C(=O)N(O)C(=O)C32)cc(I)c1O.

What is the InChIKey of 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is GNIWPVONEKAHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2O8/c1-32-13-5-7(4-12(22)17(13)25)14-8-2-3-9-15(20(28)23(30)18(9)26)10(8)6-11-16(14)21(29)24(31)19(11)27/h2,4-5,9-11,14-16,25,30-31H,3,6H2,1H3.

What are the key properties of 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 554.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-dihydroxy-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4227457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).